LAMMPS (10 Feb 2021)
  using 1 OpenMP thread(s) per MPI task
units           si
atom_style      molecular
boundary        p p p
dielectric      1
special_bonds   lj/coul 0.0 0.0 0.5

pair_style      hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
bond_style      harmonic
angle_style     harmonic
dihedral_style  fourier
read_data       Data.22DMH.in.relres
Reading data file ...
  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  8000 atoms
  reading velocities ...
  8000 velocities
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  3 = max dihedrals/atom
  reading bonds ...
  7000 bonds
  reading angles ...
  9000 angles
  reading dihedrals ...
  5000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     4 = max # of 1-2 neighbors
     4 = max # of 1-3 neighbors
     5 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.002 seconds
  read_data CPU = 0.035 seconds
pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09
pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09
pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09
pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10

pair_modify     shift yes
neighbor        2.0e-10 bin
neigh_modify    every 2 delay 4 check yes

timestep 2.0e-15
thermo 50
thermo_style custom step temp press pe ke etotal epair emol vol
fix 2 all nvt temp 290 290 2.0e-13

run_style respa 2 2 hybrid 1 2
Respa levels:
  1 = bond angle dihedral improper hybrid-1
  2 = hybrid-2 kspace

run 500

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003

@Article{Chaimovich1,
 author = {A. Chaimovich, C. Peter, K. Kremer},
 title = {Relative resolution: A hybrid formalism for fluid mixtures},
 journal = {J.~Chem.~Phys.},
 year =    2015,
 volume =  143,
 pages =   {243107}
@Article{Chaimovich2,
 author = {M. Chaimovich, A. Chaimovich},
 title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
 journal = {J.~Chem.~Theory~Comput.},
 year =    2021,
 volume =  17,
 pages =   {1045--1059}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.6e-09
  ghost atom cutoff = 1.6e-09
  binsize = 8e-10, bins = 9 9 9
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/relres, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair lj/relres, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 24.68 | 24.68 | 24.68 Mbytes
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
       0    286.85659    -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 
      50    292.22255     10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 
     100    291.58497     48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 
     150    291.49413     37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 
     200    287.20382     26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 
     250    288.54952     -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17  5.78894e-17 2.685318e-25 
     300    291.83353     19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 
     350    290.64842     60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 
     400     293.0168     38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 
     450    289.19195     33053376  2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 
     500    292.43942   -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 
Loop time of 4.85018 on 1 procs for 500 steps with 8000 atoms

99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4622     | 3.4622     | 3.4622     |   0.0 | 71.38
Bond    | 0.68987    | 0.68987    | 0.68987    |   0.0 | 14.22
Neigh   | 0.44102    | 0.44102    | 0.44102    |   0.0 |  9.09
Comm    | 0.087413   | 0.087413   | 0.087413   |   0.0 |  1.80
Output  | 0.00034455 | 0.00034455 | 0.00034455 |   0.0 |  0.01
Modify  | 0.084174   | 0.084174   | 0.084174   |   0.0 |  1.74
Other   |            | 0.08514    |            |       |  1.76

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        18908.0 ave       18908 max       18908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0.0000000
Ave special neighs/atom = 5.2500000
Neighbor list builds = 13
Dangerous builds = 0
#write_data Data.22DMH.out.relres pair ij
#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
Total wall time: 0:00:04
